NP-MRD: Showing NP-Card for Solphenazine C (NP0011414)

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Record Information

Version

2.0

Created at

2021-01-05 21:06:56 UTC

Updated at

2021-07-15 17:08:52 UTC

NP-MRD ID

NP0011414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solphenazine C

Provided By

NPAtlas

Description

1,6-Bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Solphenazine C is found in Streptomyces. Based on a literature review very few articles have been published on 1,6-bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 78 82  0  0  0  0            999 V2000
   -8.0224    4.1870    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    3.0561    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    3.2073    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657    1.7670    1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665    0.6970    0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4685    0.0279   -0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0416    0.9384   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -1.0110   -0.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8368   -1.8443   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.8869   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.3194    0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0688   -0.6128    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.9855    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.9736    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.2208   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.8560   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.5485   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.1525   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.0594   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3127   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.3654    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.7834    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.0616   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.0703   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.4524    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.8006   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -1.6573   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.8475   -2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8295    0.1835   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.1599   -1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8418   -0.9354   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    0.1358    0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3247    1.5299    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    2.1020    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    3.5660    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.3264    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4033    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3042    0.5791    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.8731    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.5661    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -3.1295    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.0436    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.6704    0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.6103   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293   -0.3729    1.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8004   -1.1481    2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    5.1197    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    4.3478    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0856    3.9384    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    1.0790    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.4543    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9050    0.5762   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -0.4755   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3804   -2.5987   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -1.2047   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4141   -2.4339   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.1609    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.1985   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.4100   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.6890   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    0.0534   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -1.4944   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1802   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.3531   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.1615   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.8294   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -1.8839   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -0.3170    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    4.0592    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    3.7993    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390    3.8965    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.2702    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    0.8491    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.1633    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -4.4165    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.6433    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0357    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3781   -0.5383    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45  5  1  0  0  0  0
 44 15  1  0  0  0  0
 44 19  1  0  0  0  0
 42 21  1  0  0  0  0
 37 26  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  6  0  0  0
  6 51  1  1  0  0  0
  7 52  1  0  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 11 57  1  1  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 26 61  1  6  0  0  0
 28 62  1  6  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  6  0  0  0
 31 67  1  0  0  0  0
 32 68  1  1  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 37 72  1  1  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 45 77  1  1  0  0  0
 46 78  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -8.0224    4.1870    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    3.0561    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    3.2073    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657    1.7670    1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665    0.6970    0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4685    0.0279   -0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0416    0.9384   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -1.0110   -0.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8368   -1.8443   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.8869   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.3194    0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0688   -0.6128    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.9855    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.9736    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.2208   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.8560   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.5485   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.1525   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.0594   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3127   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.3654    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.7834    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.0616   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.0703   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.4524    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.8006   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -1.6573   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.8475   -2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8295    0.1835   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.1599   -1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8418   -0.9354   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    0.1358    0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3247    1.5299    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    2.1020    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    3.5660    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.3264    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4033    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3042    0.5791    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.8731    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.5661    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -3.1295    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.0436    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.6704    0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.6103   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293   -0.3729    1.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8004   -1.1481    2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    5.1197    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    4.3478    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0856    3.9384    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    1.0790    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.4543    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9050    0.5762   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -0.4755   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3804   -2.5987   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -1.2047   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4141   -2.4339   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.1609    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.1985   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.4100   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.6890   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    0.0534   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -1.4944   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1802   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.3531   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.1615   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.8294   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -1.8839   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -0.3170    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    4.0592    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    3.7993    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390    3.8965    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.2702    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    0.8491    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.1633    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -4.4165    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.6433    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0357    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3781   -0.5383    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  1  0
 22 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 11 45  1  0
 45 46  1  0
 45  5  1  0
 44 15  1  0
 44 19  1  0
 42 21  1  0
 37 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  6
  6 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  1
 16 58  1  0
 17 59  1  0
 18 60  1  0
 26 61  1  6
 28 62  1  6
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  1
 35 69  1  0
 35 70  1  0
 35 71  1  0
 37 72  1  1
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 45 77  1  1
 46 78  1  0
M  END


  Mrv1652307012121543D          

 78 82  0  0  0  0            999 V2000
   -8.0224    4.1870    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    3.0561    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    3.2073    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657    1.7670    1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665    0.6970    0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4685    0.0279   -0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0416    0.9384   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -1.0110   -0.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8368   -1.8443   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.8869   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.3194    0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0688   -0.6128    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.9855    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.9736    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.2208   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.8560   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.5485   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.1525   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.0594   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3127   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.3654    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.7834    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.0616   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.0703   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.4524    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.8006   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -1.6573   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.8475   -2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8295    0.1835   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.1599   -1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8418   -0.9354   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    0.1358    0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3247    1.5299    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    2.1020    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    3.5660    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.3264    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4033    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3042    0.5791    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.8731    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.5661    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -3.1295    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.0436    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.6704    0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.6103   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293   -0.3729    1.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8004   -1.1481    2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    5.1197    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    4.3478    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0856    3.9384    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    1.0790    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.4543    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9050    0.5762   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -0.4755   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3804   -2.5987   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -1.2047   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4141   -2.4339   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.1609    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.1985   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.4100   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.6890   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    0.0534   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -1.4944   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1802   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.3531   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.1615   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.8294   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -1.8839   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -0.3170    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    4.0592    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    3.7993    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390    3.8965    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.2702    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    0.8491    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.1633    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -4.4165    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.6433    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0357    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3781   -0.5383    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45  5  1  0  0  0  0
 44 15  1  0  0  0  0
 44 19  1  0  0  0  0
 42 21  1  0  0  0  0
 37 26  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  6  0  0  0
  6 51  1  1  0  0  0
  7 52  1  0  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 11 57  1  1  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 26 61  1  6  0  0  0
 28 62  1  6  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  6  0  0  0
 31 67  1  0  0  0  0
 32 68  1  1  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 37 72  1  1  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 45 77  1  1  0  0  0
 46 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C3=NC4=C(C([H])=C([H])C([H])=C4N=C23)C(=O)O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N2O14/c1-11-21(35)25(43-13(3)33)23(37)29(41-11)45-27(39)15-7-5-9-17-19(15)31-18-10-6-8-16(20(18)32-17)28(40)46-30-24(38)26(44-14(4)34)22(36)12(2)42-30/h5-12,21-26,29-30,35-38H,1-4H3/t11-,12-,21-,22-,23+,24+,25+,26+,29-,30-/m0/s1

> <INCHI_KEY>
WGUFRJNLVMUOII-CTLOOQFBSA-N

> <FORMULA>
C30H32N2O14

> <MOLECULAR_WEIGHT>
644.586

> <EXACT_MASS>
644.185353718

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
64.46417494074186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6-bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.2153561613333328

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.478339634474999

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.952382803615825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1533583463000237

> <JCHEM_POLAR_SURFACE_AREA>
230.35999999999999

> <JCHEM_REFRACTIVITY>
147.74699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -8.0224    4.1870    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    3.0561    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    3.2073    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657    1.7670    1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665    0.6970    0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4685    0.0279   -0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0416    0.9384   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -1.0110   -0.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8368   -1.8443   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.8869   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.3194    0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0688   -0.6128    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.9855    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.9736    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.2208   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.8560   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.5485   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.1525   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.0594   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3127   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.3654    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.7834    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.0616   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.0703   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.4524    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.8006   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -1.6573   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.8475   -2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8295    0.1835   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.1599   -1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8418   -0.9354   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    0.1358    0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3247    1.5299    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    2.1020    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    3.5660    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.3264    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4033    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3042    0.5791    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.8731    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.5661    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -3.1295    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.0436    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.6704    0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.6103   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293   -0.3729    1.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8004   -1.1481    2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    5.1197    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    4.3478    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0856    3.9384    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    1.0790    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.4543    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9050    0.5762   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -0.4755   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3804   -2.5987   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -1.2047   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4141   -2.4339   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.1609    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.1985   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.4100   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.6890   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    0.0534   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -1.4944   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1802   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.3531   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.1615   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.8294   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -1.8839   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -0.3170    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    4.0592    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    3.7993    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390    3.8965    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.2702    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    0.8491    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.1633    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -4.4165    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.6433    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0357    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3781   -0.5383    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  1  0
 22 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 11 45  1  0
 45 46  1  0
 45  5  1  0
 44 15  1  0
 44 19  1  0
 42 21  1  0
 37 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  6
  6 51  1  1
  7 52  1  0
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 11 57  1  1
 16 58  1  0
 17 59  1  0
 18 60  1  0
 26 61  1  6
 28 62  1  6
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 31 67  1  0
 32 68  1  1
 35 69  1  0
 35 70  1  0
 35 71  1  0
 37 72  1  1
 38 73  1  0
 39 74  1  0
 40 75  1  0
 41 76  1  0
 45 77  1  1
 46 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.022   4.187   2.124  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.470   3.056   1.328  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.536   3.207   0.496  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.966   1.767   1.470  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.466   0.697   0.739  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.469   0.028  -0.150  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.042   0.938  -1.065  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.760  -1.011  -0.981  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.837  -1.844  -1.688  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.993  -1.887  -0.264  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.123  -1.319   0.640  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.069  -0.613   0.042  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.769  -0.986   0.242  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.526  -1.974   0.973  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.712  -0.221  -0.401  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.983   0.856  -1.198  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.948   1.549  -1.787  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.646   1.153  -1.569  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.356   0.059  -0.761  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.942  -0.313  -0.561  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.240  -1.365   0.215  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530  -1.783   0.449  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.629  -1.062  -0.164  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.405  -0.070  -0.875  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.947  -1.452   0.023  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.065  -0.801  -0.540  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.779  -1.657  -1.384  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.613  -0.848  -2.155  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.830   0.184  -2.929  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.655  -0.160  -1.335  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.842  -0.935  -1.407  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.285   0.136   0.076  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.325   1.530   0.339  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.205   2.102   1.218  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.183   3.566   1.439  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.018   1.326   1.817  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.987  -0.403   0.559  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.304   0.579   1.313  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.779  -2.873   1.256  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.744  -3.566   1.844  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.444  -3.130   1.597  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.171  -2.044   0.795  0.00  0.00           C+0
HETATM   43  N   UNK     0      -1.102  -1.670   0.593  0.00  0.00           N+0
HETATM   44  C   UNK     0      -1.411  -0.610  -0.188  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.829  -0.373   1.597  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.800  -1.148   2.262  0.00  0.00           O+0
HETATM   47  H   UNK     0      -8.093   5.120   1.517  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.489   4.348   3.068  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.086   3.938   2.400  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.650   1.079   0.071  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.279  -0.454   0.446  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.905   0.576  -1.347  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.219  -0.476  -1.787  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.380  -2.599  -2.361  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.488  -1.205  -2.307  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.414  -2.434  -0.924  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.706  -2.161   1.250  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.013   1.198  -1.392  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.192   2.410  -2.423  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.161   1.689  -2.026  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.693   0.053  -1.128  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.111  -1.494  -2.911  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.832   1.180  -2.422  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.324   0.353  -3.925  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.797  -0.162  -3.159  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.871   0.829  -1.842  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.514  -1.884  -1.340  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.093  -0.317   0.724  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.694   4.059   0.578  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.620   3.799   2.361  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.239   3.897   1.569  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.107  -1.270   1.255  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.937   0.849   2.024  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.793  -3.163   1.412  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.912  -4.417   2.477  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.401  -3.643   2.038  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.090   0.036   2.296  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.378  -0.538   2.790  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45   50                                             
CONECT    6    5    7    8   51                                             
CONECT    7    6   52                                                       
CONECT    8    6    9   10   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10    8   11                                                       
CONECT   11   10   12   45   57                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   44                                                  
CONECT   16   15   17   58                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   37   61                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   62                                             
CONECT   29   28   63   64   65                                             
CONECT   30   28   31   32   66                                             
CONECT   31   30   67                                                       
CONECT   32   30   33   37   68                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   69   70   71                                             
CONECT   36   34                                                            
CONECT   37   32   38   26   72                                             
CONECT   38   37   73                                                       
CONECT   39   22   40   74                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   42   76                                                  
CONECT   42   41   43   21                                                  
CONECT   43   42   44                                                       
CONECT   44   43   15   19                                                  
CONECT   45   11   46    5   77                                             
CONECT   46   45   78                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   45                                                            
CONECT   78   46                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
   -8.0224    4.1870    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    3.0561    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    3.2073    0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657    1.7670    1.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4665    0.6970    0.7385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4685    0.0279   -0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0416    0.9384   -1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -1.0110   -0.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8368   -1.8443   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.8869   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -1.3194    0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0688   -0.6128    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.9855    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -1.9736    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.2208   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.8560   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    1.5485   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.1525   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.0594   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3127   -0.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.3654    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -1.7834    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287   -1.0616   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -0.0703   -0.8754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.4524    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -0.8006   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7792   -1.6573   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -0.8475   -2.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8295    0.1835   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -0.1599   -1.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8418   -0.9354   -1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2846    0.1358    0.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3247    1.5299    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    2.1020    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1831    3.5660    1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.3264    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -0.4033    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3042    0.5791    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.8731    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -3.5661    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -3.1295    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.0436    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.6704    0.5933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.6103   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8293   -0.3729    1.5975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8004   -1.1481    2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    5.1197    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    4.3478    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0856    3.9384    2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    1.0790    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789   -0.4543    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9050    0.5762   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192   -0.4755   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3804   -2.5987   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4883   -1.2047   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4141   -2.4339   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -2.1609    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131    1.1985   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.4100   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    1.6890   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    0.0534   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -1.4944   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315    1.1802   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3236    0.3531   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968   -0.1615   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713    0.8294   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -1.8839   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0926   -0.3170    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    4.0592    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    3.7993    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2390    3.8965    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1067   -1.2702    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368    0.8491    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.1633    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -4.4165    2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009   -3.6433    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.0357    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3781   -0.5383    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 32 37  1  0
 37 38  1  0
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 11 45  1  0
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 37 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  6
  6 51  1  1
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 46 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,6-Bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylic acid	Generator

Chemical Formula

C₃₀H₃₂N₂O₁₄

Average Mass

644.5860 Da

Monoisotopic Mass

644.18535 Da

IUPAC Name

1,6-bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate

Traditional Name

1,6-bis[(2S,3R,4R,5S,6S)-4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C23)C(=O)O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H](OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C30H32N2O14/c1-11-21(35)25(43-13(3)33)23(37)29(41-11)45-27(39)15-7-5-9-17-19(15)31-18-10-6-8-16(20(18)32-17)28(40)46-30-24(38)26(44-14(4)34)22(36)12(2)42-30/h5-12,21-26,29-30,35-38H,1-4H3/t11-,12-,21-,22-,23+,24+,25+,26+,29-,30-/m0/s1

InChI Key

WGUFRJNLVMUOII-CTLOOQFBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	23317013

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
Tetracarboxylic acid or derivatives
Hexose monosaccharide
Monosaccharide
Oxane
Pyrazine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Azacycle
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.56	ALOGPS
logP	1.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	230.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.75 m³·mol⁻¹	ChemAxon
Polarizability	64.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013825

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29415220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Solphenazine C (NP0011414)

MOL for NP0011414 (Solphenazine C)

3D MOL for NP0011414 (Solphenazine C)

3D SDF for NP0011414 (Solphenazine C)

3D-SDF for NP0011414 (Solphenazine C)

PDB for NP0011414 (Solphenazine C)

3D PDB for NP0011414 (Solphenazine C)

SMILES for NP0011414 (Solphenazine C)

INCHI for NP0011414 (Solphenazine C)

Structure for NP0011414 (Solphenazine C)

3D Structure for NP0011414 (Solphenazine C)